Imicyafos_CONF365_water

Title:	Imicyafos_CONF365_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382993
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H21N4O2PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Imicyafos_CONF365_water
S	1.394494	0.456590	1.094508
P	0.828215	-0.862502	-0.411032
O	0.846636	-0.059117	-1.785379
O	1.559429	-2.156145	-0.397103
N	-0.823584	-1.144509	-0.205650
N	-2.981688	-0.737625	0.024636
N	-1.398172	1.070893	-0.137870
N	-2.719180	3.139805	0.025061
C	-1.434412	-2.475200	-0.218767
C	-2.843046	-2.169016	0.276234
C	-1.775477	-0.174707	-0.097887
C	-4.176966	-0.049308	0.488456
C	-4.153368	0.279460	1.970764
C	2.884636	-0.372353	1.767816
C	1.930866	0.806745	-2.188209
C	4.145074	-0.157174	0.951838
C	1.503672	2.250487	-2.125537
C	4.550648	1.300965	0.821491
C	-2.164354	2.117857	-0.041421
H	-1.436477	-2.883704	-1.228860
H	-0.909159	-3.161694	0.439153
H	-2.953206	-2.377530	1.342741
H	-3.601189	-2.730389	-0.265299
H	-4.330978	0.846841	-0.109545
H	-5.015333	-0.706551	0.261119
H	-4.048243	-0.618869	2.579166
H	-3.341010	0.960144	2.227034
H	-5.089943	0.761964	2.249821
H	2.668303	-1.428530	1.915596
H	2.989166	0.073559	2.759121
H	2.183188	0.514933	-3.206737
H	2.815804	0.633373	-1.572494
H	4.030249	-0.611082	-0.035112
H	4.942844	-0.714382	1.450720
H	4.701712	1.757017	1.801665
H	5.483285	1.396901	0.265542
H	3.795339	1.888213	0.296467
H	2.312899	2.877572	-2.500457
H	0.624876	2.434074	-2.743973
H	1.282307	2.561803	-1.105086

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	2.080223
S1	C14	1.833307
P2	O3	1.592042
P2	O4	1.486062
P2	N5	1.688239
O3	C15	1.444833
N5	C11	1.363169
N5	C9	1.464248
N6	C11	1.336725
N6	C10	1.459933
N6	C12	1.455197
N7	C11	1.302105
N7	C19	1.300950
N8	C19	1.164744
C9	H20	1.089572
C9	C10	1.524147
C9	H21	1.086289
C10	H22	1.092269
C10	H23	1.087740
C12	C13	1.518513
C12	H24	1.088305
C12	H25	1.089270
C13	H27	1.090381
C13	H28	1.089888
C13	H26	1.090046
C14	H30	1.091993
C14	H29	1.088186
C14	C16	1.516847
C15	H31	1.089137
C15	C17	1.506922
C15	H32	1.091915
C16	H33	1.092377
C16	H34	1.093527
C16	C18	1.519095
C17	H40	1.089606
C17	H38	1.090252
C17	H39	1.090160
C18	H35	1.091579
C18	H37	1.091330
C18	H36	1.089998

Solvation input


CPCM Dielectric	-0.04913342Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1541.03348439	Eh
Nuclear Repulsion	1931.28379428	Eh
Electronic Energy	-3472.31727867	Eh
One Electron Energy	-5953.04830621	Eh
Two Electron Energy	2480.73102755	Eh
Potential Energy	-3076.98522661	Eh
Kinetic Energy	1535.95174221	Eh
Virial Ratio	2.00330853
Dispersion correction	-0.021413902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.70374	-6.73643	-0.03269
y	1.94118	-4.74892	-2.80774
z	4.36268	-3.77604	0.58664
μ [Debye]			7.29130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03348439	Eh
Final Single Point Energy	-1541.05489829
CPCM Dielectric	-0.04913342	Eh
Nuclear Repulsion	1931.28379428	Eh
Dispersion correction	-0.021413902	Eh

Report data

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